CID 109363

Didecyl 2,4,4-trimethyladipate

Structural Information

Molecular Formula

C₂₉H₅₆O₄

SMILES

CCCCCCCCCCOC(=O)CC(C)CC(C)(C)C(=O)OCCCCCCCCCC

InChI

InChI=1S/C29H56O4/c1-6-8-10-12-14-16-18-20-22-32-27(30)24-26(3)25-29(4,5)28(31)33-23-21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3

InChIKey

ULIAJZKJMGCSRB-UHFFFAOYSA-N

Compound name

didecyl 2,2,4-trimethylhexanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2
Patents: 468.41785 Da
Monoisotopic Mass: 11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	469.425126	225.8
[M+Na]+	491.407068	232.9
[M-H]-	467.410574	216.7
[M+NH4]+	486.451673	231.1
[M+K]+	507.381008	233.1
[M+H-H2O]+	451.415110	226.2
[M+HCOO]-	513.416051	233.1
[M+CH3COO]-	527.431701	242.7
[M+Na-2H]-	489.392516	214.3
[M]+	468.41730142	228.7
[M]-	468.41839858	228.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe